3-ethyl-4-[3-(4-fluorophenyl)sulfanylpropanoyl]piperazin-2-one

C15H19FN2O2S — CID 63600129

IUPAC3-ethyl-4-[3-(4-fluorophenyl)sulfanylpropanoyl]piperazin-2-one
SMILESCCC1C(=O)NCCN1C(=O)CCSc1ccc(F)cc1
InChIInChI=1S/C15H19FN2O2S/c1-2-13-15(20)17-8-9-18(13)14(19)7-10-21-12-5-3-11(16)4-6-12/h3-6,13H,2,7-10H2,1H3,(H,17,20)
InChIKeyACVHTQRSSCDTSX-UHFFFAOYSA-N
MW310.39 g/mol
LogP2.04
Rot. Bonds5

About 3-ethyl-4-[3-(4-fluorophenyl)sulfanylpropanoyl]piperazin-2-one

3-ethyl-4-[3-(4-fluorophenyl)sulfanylpropanoyl]piperazin-2-one (PubChem CID 63600129) has the molecular formula C15H19FN2O2S and a molecular weight of 310.39 g/mol. Its IUPAC name is 3-ethyl-4-[3-(4-fluorophenyl)sulfanylpropanoyl]piperazin-2-one.

Molecular Properties

Compound Name3-ethyl-4-[3-(4-fluorophenyl)sulfanylpropanoyl]piperazin-2-one
PubChem CID63600129
Molecular FormulaC15H19FN2O2S
Molecular Weight310.39 g/mol
Exact Mass310.12
IUPAC Name3-ethyl-4-[3-(4-fluorophenyl)sulfanylpropanoyl]piperazin-2-one
SMILESCCC1C(=O)NCCN1C(=O)CCSc1ccc(F)cc1
InChIInChI=1S/C15H19FN2O2S/c1-2-13-15(20)17-8-9-18(13)14(19)7-10-21-12-5-3-11(16)4-6-12/h3-6,13H,2,7-10H2,1H3,(H,17,20)
InChIKeyACVHTQRSSCDTSX-UHFFFAOYSA-N
XLogP2.04
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.39
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[2-(4-chlorophenyl)sulfanylacetyl]-3-ethylpiperazin-2-one
CID 63601860
4-[3-(3,4-dimethylphenyl)sulfanylpropanoyl]-3-methylpiperazin-2-one
CID 63078512
4-(4-ethoxybutanoyl)-3-ethylpiperazin-2-one
CID 78947868
3-(2-ethyl-3-oxopiperazin-1-yl)-3-oxopropanethioamide
CID 63603860
4-[3-(2-ethyl-3-oxopiperazin-1-yl)-3-oxopropyl]benzoic acid
CID 119184179
3-ethyl-4-(3-methylsulfonylpropanoyl)piperazin-2-one
CID 63600127
methyl 2-[1-[2-(4-chlorophenyl)sulfanylacetyl]-3-oxopiperazin-2-yl]acetate
CID 17036218
4-[3-(cyclopropylamino)propanoyl]-3-ethylpiperazin-2-one
CID 63600881
(3S)-3-ethyl-4-(3-piperidin-4-ylpropanoyl)piperazin-2-one
CID 124559943
4-[2-(4-bromo-2-fluorophenoxy)acetyl]-3-ethylpiperazin-2-one
CID 63600651
3-ethyl-4-[2-(2-methylphenyl)acetyl]piperazin-2-one
CID 63601493
[2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl] 3-(4-fluorophenyl)sulfanylpropanoate
CID 7972391

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-4-[3-(4-fluorophenyl)sulfanylpropanoyl]piperazin-2-one?
The IUPAC name of 3-ethyl-4-[3-(4-fluorophenyl)sulfanylpropanoyl]piperazin-2-one (CID 63600129) is 3-ethyl-4-[3-(4-fluorophenyl)sulfanylpropanoyl]piperazin-2-one.
What is the SMILES notation for 3-ethyl-4-[3-(4-fluorophenyl)sulfanylpropanoyl]piperazin-2-one?
The canonical SMILES for 3-ethyl-4-[3-(4-fluorophenyl)sulfanylpropanoyl]piperazin-2-one is CCC1C(=O)NCCN1C(=O)CCSc1ccc(F)cc1.
What is the InChIKey of 3-ethyl-4-[3-(4-fluorophenyl)sulfanylpropanoyl]piperazin-2-one?
The InChIKey is ACVHTQRSSCDTSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19FN2O2S/c1-2-13-15(20)17-8-9-18(13)14(19)7-10-21-12-5-3-11(16)4-6-12/h3-6,13H,2,7-10H2,1H3,(H,17,20).
What are the key properties of 3-ethyl-4-[3-(4-fluorophenyl)sulfanylpropanoyl]piperazin-2-one?
3-ethyl-4-[3-(4-fluorophenyl)sulfanylpropanoyl]piperazin-2-one has a molecular weight of 310.39 g/mol, XLogP of 2.04, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-4-[3-(4-fluorophenyl)sulfanylpropanoyl]piperazin-2-one is sourced from PubChem (CID 63600129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).